MMsINC Database Search


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MMsINC code: MMs01978657

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

S(CC(=O)Nc1ccc(cc1)C)c1nccn1-c1cc(ccc1)C

InChI:

InChI=1/C19H19N3OS/c1-14-6-8-16(9-7-14)21-18(23)13-24-19-20-10-11-22(19)17-5-3-4-15(2)12-17/h3-12H,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.649 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -6.27438	SlogP: 4.21994	Reactive groups: 0

Topological Properties
Globularity: 0.0332581	Sterimol/B1: 3.22573	Sterimol/B2: 3.50899	Sterimol/B3: 3.71762
Sterimol/B4: 7.74745	Sterimol/L: 18.9093

Surface and Volume Properties
Accessible surface: 626.369	Positive charged surface: 388.896	Negative charged surface: 237.474	Volume: 329.75
Hydrophobic surface: 529.504	Hydrophilic surface: 96.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.